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	hartrees
Energy at 0K	-151.707334
Energy at 298.15K	-151.707900
Nuclear repulsion energy	58.028620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3627	3559	83.09
2	A'	3442	3378	96.57
3	A'	2282	2239	111.76
4	A'	1199	1177	86.31
5	A'	1117	1097	105.66
6	A'	574	563	47.06
7	A'	356	349	10.61
8	A"	493	484	33.20
9	A"	361	354	27.44

Atom	x (Å)	y (Å)
C1	0.000	0.115
C2	0.036	1.328
O3	-0.132	-1.180
H4	0.091	2.400
H5	0.748	-1.613

	C1	C2	O3	H4	H5
C1		1.2132	1.3020	2.2865	1.8826
C2	1.2132		2.5136	1.0735	3.0253
O3	1.3020	2.5136		3.5870	0.9800
H4	2.2865	1.0735	3.5870		4.0659
H5	1.8826	3.0253	0.9800	4.0659

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	178.788		C1	O3	H5	110.369
C2	C1	O3	175.892

All results from a given calculation for HCCOH (ethynol)

using model chemistry: LSDA/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.097
2	C	-0.179
3	O	-0.570
4	H	0.200
5	H	0.452

	x	y	z	Total
	1.685	-0.938	0.000	1.929
CHELPG
AIM
ESP

	x	y	z
x	1.736	-0.118	0.000
y	-0.118	5.525	0.000
z	0.000	0.000	1.466

<r²>	0.000
(<r²>)^1/2	0.000